[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone

C20H23ClN6O2 — CID 31281697

IUPAC[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESCc1cc(C)n2nc(C(=O)N3CCN(CCOc4ccc(Cl)cc4)CC3)nc2n1
InChIInChI=1S/C20H23ClN6O2/c1-14-13-15(2)27-20(22-14)23-18(24-27)19(28)26-9-7-25(8-10-26)11-12-29-17-5-3-16(21)4-6-17/h3-6,13H,7-12H2,1-2H3
InChIKeyOCVBOSXQZLZNPW-UHFFFAOYSA-N
MW414.90 g/mol
LogP2.23
Rot. Bonds5

About [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone

[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (PubChem CID 31281697) has the molecular formula C20H23ClN6O2 and a molecular weight of 414.90 g/mol. Its IUPAC name is [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.

Molecular Properties

Compound Name[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
PubChem CID31281697
Molecular FormulaC20H23ClN6O2
Molecular Weight414.90 g/mol
Exact Mass414.16
IUPAC Name[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESCc1cc(C)n2nc(C(=O)N3CCN(CCOc4ccc(Cl)cc4)CC3)nc2n1
InChIInChI=1S/C20H23ClN6O2/c1-14-13-15(2)27-20(22-14)23-18(24-27)19(28)26-9-7-25(8-10-26)11-12-29-17-5-3-16(21)4-6-17/h3-6,13H,7-12H2,1-2H3
InChIKeyOCVBOSXQZLZNPW-UHFFFAOYSA-N
XLogP2.23
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The IUPAC name of [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (CID 31281697) is [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.
What is the SMILES notation for [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The canonical SMILES for [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is Cc1cc(C)n2nc(C(=O)N3CCN(CCOc4ccc(Cl)cc4)CC3)nc2n1.
What is the InChIKey of [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The InChIKey is OCVBOSXQZLZNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O2/c1-14-13-15(2)27-20(22-14)23-18(24-27)19(28)26-9-7-25(8-10-26)11-12-29-17-5-3-16(21)4-6-17/h3-6,13H,7-12H2,1-2H3.
What are the key properties of [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone has a molecular weight of 414.90 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is sourced from PubChem (CID 31281697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).